CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193890_s0 (107215)

Formula C₁₈H₃₀O₁₆

MW 502.43

InChIKey UPUCCBQZVACOSE-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 16

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -4.83

logP -6.4531

PSA 265.52

MR 99.951

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -681.53022

PM7_Total_Energy_ev -7340.41405

PM7_Electronic_Energy_ev -68704.92798

PM7_Dipole_Debye 6.637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.861

PM7_LUMO_Energy_ev 0.333

PM7_COSMO_Area_square_ang 415.9

PM7_COSMO_Volue_cubic_ang 536.62

PM7_Electron_Affinity_ev -0.333

PM7_Ionization_Energy_ev 9.861

PM7_Energy_Gap_ev 10.194

PM7_Global_Hardness_ev 5.097

PM7_Global_Softness_ev 0.19619383951343927

PM7_Chemical_Potential_ev -4.764

PM7_Electronigativity_ev 4.764

PM7_Back_Donation_Energy_ev -1.27425

PM7_Electrophilicity_ev 2.226377869334903

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5,6-trihydroxy-2-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2COC3C(C(C(C(O3)C)O)O)O)O)O)O)O)O)O)O

Canonical_SMILES O[C@@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C18H30O16/c1-3-5(19)6(20)11(25)17(31-3)30-2-4-13(9(23)10(24)16(29)32-4)33-18-12(26)7(21)8(22)14(34-18)15(27)28/h3-14,16-26,29H,2H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C18H30O16/c1-3-5(19)6(20)11(25)17(31-3)30-2-4-13(9(23)10(24)16(29)32-4)33-18-12(26)7(21)8(22)14(34-18)15(27)28/h3-14,16-26,29H,2H2,1H3,(H,27,28)/t3-,4-,5-,6-,7-,8+,9-,10+,11-,12-,13-,14+,16+,17-,18-/m0/s1

AuxInfo 1/1/N:17,18,12,13,7,5,4,3,6,11,10,9,8,2,1,15,16,14,28,26,25,24,27,31,30,29,19,23,32,34,21,22,33,20/E:(27,28)/F:17,18,12,13,7,5,4,3,6,11,10,9,8,2,1,15,16,14,28,26,25,24,27,31,30,29,23,19,32,34,21,22,33,20/rA:64cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;s5;s6;s4;s5;s6;s7;s8;s9;s11;s10;s12;s13;d1;s2s14;s12s16;s13s15;s1;s3;s4;s5;s6;s7;s9;s10;s11;s15;s8s14;s16s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.2396,7.9208,0;2.4235,2.8768,0;1.2396,7.9238,0;1.5589,3.3794,0;.8675,.4975,0;-.2629,7.0562,0;3.2939,3.3692,0;1.7423,7.0533,0;1.5648,4.3846,0;.8675,1.5027,0;3.2998,4.3744,0;.2397,6.1857,0;3.0806,8.1808,0;.5793,4.2148,0;-.5734,3.2096,0;0,2.0104,0;1.2449,6.1798,0;2.4353,4.8872,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-1.4043,8.5209,0;3.5392,1.5286,0;.9324,9.6466,0;1.8525,.6702,0;-1.6045,5.9326,0;5.0193,3.6613,0;3.651,5.3107,0;1.2132,2.441,0;.4095,5.2002,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;.3259,8.4133,0;2.1002,2.4954,0;1.7093,8.0953,0;1.067,3.4686,0;1.0376,.0273,0;-.6453,7.3783,0;3.4612,2.898,0;2.1266,6.7334,0;1.3947,4.8547,0;1.3597,1.4149,0;3.7915,4.2837,0;-.2304,6.0156,0;2.7584,8.5632,0;3.4028,7.7984,0;3.463,8.503,0;.0866,4.1299,0;.6643,3.722,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-1.4907,9.0134,0;3.365,1.0599,0;1.3148,9.9687,0;2.1735,.2869,0;-2.0742,6.1041,0;5.3381,3.2761,0;3.3334,5.6968,0;

Duplicates ChEBI193890_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193890_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193890_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193890_s0.sdf

Formula	C₁₈H₃₀O₁₆
MW	502.43
InChIKey	UPUCCBQZVACOSE-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	16
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-4.83
logP	-6.4531
PSA	265.52
MR	99.951
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-681.53022
PM7_Total_Energy_ev	-7340.41405
PM7_Electronic_Energy_ev	-68704.92798
PM7_Dipole_Debye	6.637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.861
PM7_LUMO_Energy_ev	0.333
PM7_COSMO_Area_square_ang	415.9
PM7_COSMO_Volue_cubic_ang	536.62
PM7_Electron_Affinity_ev	-0.333
PM7_Ionization_Energy_ev	9.861
PM7_Energy_Gap_ev	10.194
PM7_Global_Hardness_ev	5.097
PM7_Global_Softness_ev	0.19619383951343927
PM7_Chemical_Potential_ev	-4.764
PM7_Electronigativity_ev	4.764
PM7_Back_Donation_Energy_ev	-1.27425
PM7_Electrophilicity_ev	2.226377869334903
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5,6-trihydroxy-2-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2COC3C(C(C(C(O3)C)O)O)O)O)O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C18H30O16/c1-3-5(19)6(20)11(25)17(31-3)30-2-4-13(9(23)10(24)16(29)32-4)33-18-12(26)7(21)8(22)14(34-18)15(27)28/h3-14,16-26,29H,2H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C18H30O16/c1-3-5(19)6(20)11(25)17(31-3)30-2-4-13(9(23)10(24)16(29)32-4)33-18-12(26)7(21)8(22)14(34-18)15(27)28/h3-14,16-26,29H,2H2,1H3,(H,27,28)/t3-,4-,5-,6-,7-,8+,9-,10+,11-,12-,13-,14+,16+,17-,18-/m0/s1
AuxInfo	1/1/N:17,18,12,13,7,5,4,3,6,11,10,9,8,2,1,15,16,14,28,26,25,24,27,31,30,29,19,23,32,34,21,22,33,20/E:(27,28)/F:17,18,12,13,7,5,4,3,6,11,10,9,8,2,1,15,16,14,28,26,25,24,27,31,30,29,23,19,32,34,21,22,33,20/rA:64cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;s5;s6;s4;s5;s6;s7;s8;s9;s11;s10;s12;s13;d1;s2s14;s12s16;s13s15;s1;s3;s4;s5;s6;s7;s9;s10;s11;s15;s8s14;s16s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.2396,7.9208,0;2.4235,2.8768,0;1.2396,7.9238,0;1.5589,3.3794,0;.8675,.4975,0;-.2629,7.0562,0;3.2939,3.3692,0;1.7423,7.0533,0;1.5648,4.3846,0;.8675,1.5027,0;3.2998,4.3744,0;.2397,6.1857,0;3.0806,8.1808,0;.5793,4.2148,0;-.5734,3.2096,0;0,2.0104,0;1.2449,6.1798,0;2.4353,4.8872,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-1.4043,8.5209,0;3.5392,1.5286,0;.9324,9.6466,0;1.8525,.6702,0;-1.6045,5.9326,0;5.0193,3.6613,0;3.651,5.3107,0;1.2132,2.441,0;.4095,5.2002,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;.3259,8.4133,0;2.1002,2.4954,0;1.7093,8.0953,0;1.067,3.4686,0;1.0376,.0273,0;-.6453,7.3783,0;3.4612,2.898,0;2.1266,6.7334,0;1.3947,4.8547,0;1.3597,1.4149,0;3.7915,4.2837,0;-.2304,6.0156,0;2.7584,8.5632,0;3.4028,7.7984,0;3.463,8.503,0;.0866,4.1299,0;.6643,3.722,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-1.4907,9.0134,0;3.365,1.0599,0;1.3148,9.9687,0;2.1735,.2869,0;-2.0742,6.1041,0;5.3381,3.2761,0;3.3334,5.6968,0;
Duplicates	ChEBI193890_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193890_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193890_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193890_s0.sdf